Chlorine in PDB 1hhu: Balhimycin in Complex with D-Ala-D-Ala

The structure of Balhimycin in Complex with D-Ala-D-Ala, PDB code: 1hhu was solved by C.Lehmann, G.Bunkoczi, G.M.Sheldrick, L.Vertessy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.99 / 0.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	22.705, 27.986, 44.490, 90.00, 93.18, 90.00
R / Rfree (%)	8.4 / 10

The binding sites of Chlorine atom in the Balhimycin in Complex with D-Ala-D-Ala (pdb code 1hhu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Balhimycin in Complex with D-Ala-D-Ala, PDB code: 1hhu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Balhimycin in Complex with D-Ala-D-Ala


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Balhimycin in Complex with D-Ala-D-Ala within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:3.9 occ:1.00 CL A:OMZ2 0.0 3.9 1.0 CE1 A:OMZ2 1.7 3.0 1.0 CZ A:OMZ2 2.7 3.1 1.0 CD1 A:OMZ2 2.7 2.8 1.0 HD1 A:OMZ2 2.8 3.4 1.0 OH A:OMZ2 3.0 3.3 1.0 H1 D:DVC9 3.1 3.6 1.0 HD2 D:OMY6 3.2 3.1 1.0 HC2 A:GHP4 3.3 3.2 1.0 C3 A:GHP4 3.4 2.8 1.0 HE2 D:OMY6 3.5 3.2 1.0 CD2 D:OMY6 3.6 2.6 1.0 C2 A:GHP4 3.6 2.7 1.0 H6C1 A:BGC8 3.6 5.2 1.0 H2A D:DVC9 3.6 4.0 1.0 O A:HOH2008 3.7 5.6 1.0 CM A:MPD1019 3.7 6.2 0.5 CE2 D:OMY6 3.7 2.7 1.0 H2 D:DVC9 3.8 4.0 1.0 C1 D:DVC9 3.9 3.0 1.0 CE2 A:OMZ2 4.0 3.4 1.0 C2 D:DVC9 4.0 3.3 1.0 CG A:OMZ2 4.0 3.1 1.0 O6 A:BGC8 4.2 5.3 1.0 O5 A:BGC8 4.2 3.4 1.0 C6 A:BGC8 4.3 4.3 1.0 C4 A:GHP4 4.4 2.9 1.0 CD2 A:OMZ2 4.5 3.4 1.0 CG D:OMY6 4.5 2.6 1.0 C1 A:GHP4 4.6 2.4 1.0 O A:ASN3 4.6 3.1 1.0 ODE D:OMY6 4.7 2.7 1.0 HE2 A:OMZ2 4.7 4.1 1.0 CZ D:OMY6 4.8 2.8 1.0 O5 D:DVC9 4.9 3.5 1.0 C A:ASN3 4.9 2.5 1.0 C5 A:BGC8 5.0 3.7 1.0 H6 A:BGC8 5.0 7.9 1.0 O4 A:GHP4 5.0 3.0 1.0

Chlorine binding site 2 out of 8 in the Balhimycin in Complex with D-Ala-D-Ala


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Balhimycin in Complex with D-Ala-D-Ala within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl6 b:4.9 occ:1.00 CL A:OMY6 0.0 4.9 1.0 CE1 A:OMY6 1.7 3.0 1.0 CD1 A:OMY6 2.7 3.1 1.0 CZ A:OMY6 2.7 2.9 1.0 HD1 A:OMY6 2.8 3.7 1.0 OCZ A:OMY6 3.0 3.0 1.0 C5 A:GHP4 3.2 2.8 1.0 HB1 A:DAL12 3.3 6.8 1.0 HB3 A:DAL12 3.5 6.8 1.0 C6 A:GHP4 3.6 2.7 1.0 H6 A:GHP4 3.7 3.2 1.0 CB A:DAL12 3.8 4.5 1.0 C4 A:GHP4 3.9 2.9 1.0 CE2 A:OMY6 4.0 2.7 1.0 CG A:OMY6 4.0 2.7 1.0 O A:HOH2009 4.2 27.0 1.0 O A:HOH2020 4.2 12.7 1.0 O4 A:GHP4 4.3 3.0 1.0 HB2 A:DAL12 4.3 6.8 1.0 H A:DAL12 4.4 3.9 1.0 C1 A:GHP4 4.4 2.4 1.0 O A:GHP4 4.5 3.2 1.0 HB A:BGC8 4.5 5.5 1.0 CD2 A:OMY6 4.5 2.8 1.0 C3 A:GHP4 4.6 2.8 1.0 HA A:GHP5 4.7 2.7 1.0 HE2 A:OMY6 4.7 3.3 1.0 C2 A:GHP4 4.9 2.7 1.0 HA A:OMY6 4.9 3.0 1.0 C A:GHP4 5.0 2.4 1.0

Chlorine binding site 3 out of 8 in the Balhimycin in Complex with D-Ala-D-Ala


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Balhimycin in Complex with D-Ala-D-Ala within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:4.3 occ:1.00 CL B:OMZ2 0.0 4.3 1.0 CE1 B:OMZ2 1.7 3.4 1.0 CZ B:OMZ2 2.7 3.2 1.0 CD1 B:OMZ2 2.7 3.6 1.0 HD1 B:OMZ2 2.8 4.3 1.0 OH B:OMZ2 3.0 3.5 1.0 H1 C:DVC9 3.1 4.0 1.0 HD2 C:OMY6 3.2 3.3 1.0 HC2 B:GHP4 3.3 3.3 1.0 C3 B:GHP4 3.5 3.0 1.0 HE2 C:OMY6 3.5 3.2 1.0 CD2 C:OMY6 3.6 2.8 1.0 H2 C:DVC9 3.6 4.1 1.0 C2 B:GHP4 3.7 2.7 1.0 H2A C:DVC9 3.7 4.1 1.0 CE2 C:OMY6 3.8 2.7 1.0 C1 C:DVC9 3.9 3.3 1.0 C2 C:DVC9 4.0 3.4 1.0 CG B:OMZ2 4.0 3.7 1.0 CE2 B:OMZ2 4.0 3.7 1.0 HB B:BGC8 4.1 6.4 1.0 CG C:OMY6 4.5 2.7 1.0 CD2 B:OMZ2 4.5 3.8 1.0 C4 B:GHP4 4.6 2.9 1.0 ODE C:OMY6 4.7 2.8 1.0 O B:ASN3 4.7 3.3 1.0 HE2 B:OMZ2 4.7 4.4 1.0 CZ C:OMY6 4.8 2.8 1.0 C1 B:GHP4 4.8 2.8 1.0 O2 B:BGC8 4.8 4.3 1.0 O5 C:DVC9 4.9 3.9 1.0

Chlorine binding site 4 out of 8 in the Balhimycin in Complex with D-Ala-D-Ala


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Balhimycin in Complex with D-Ala-D-Ala within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl6 b:5.7 occ:1.00 CL B:OMY6 0.0 5.7 1.0 CE1 B:OMY6 1.7 3.4 1.0 CD1 B:OMY6 2.7 3.1 1.0 CZ B:OMY6 2.7 3.0 1.0 HD1 B:OMY6 2.8 3.7 1.0 OCZ B:OMY6 3.0 3.2 1.0 H6C1 B:BGC8 3.1 8.0 1.0 HB1 B:DAL12 3.2 6.8 1.0 C5 B:GHP4 3.3 2.8 1.0 HB3 B:DAL12 3.6 6.8 1.0 O5 B:BGC8 3.6 4.3 1.0 C6 B:GHP4 3.7 2.9 1.0 H42 B:CIT1015 3.7 6.8 0.5 H41 B:CIT1015 3.7 6.8 0.5 H6 B:GHP4 3.7 3.5 1.0 O B:HOH2001 3.8 26.0 1.0 CB B:DAL12 3.8 4.5 1.0 CE2 B:OMY6 4.0 2.7 1.0 C4 B:GHP4 4.0 2.9 1.0 H5 B:BGC8 4.0 6.5 1.0 CG B:OMY6 4.0 2.6 1.0 C6 B:BGC8 4.0 6.6 1.0 C4 B:CIT1015 4.1 5.6 0.5 C5 B:BGC8 4.2 5.4 1.0 HB2 B:DAL12 4.2 6.8 1.0 H1 B:BGC8 4.3 4.1 1.0 C1 B:BGC8 4.3 3.4 1.0 H5 C:BGC8 4.4 4.6 1.0 H6C1 C:BGC8 4.4 5.3 1.0 O4 B:GHP4 4.4 3.2 1.0 H6C2 C:BGC8 4.4 5.3 1.0 H B:DAL12 4.5 4.3 1.0 CD2 B:OMY6 4.5 2.6 1.0 H6C2 B:BGC8 4.6 8.0 1.0 O B:GHP4 4.6 3.2 1.0 C5 B:CIT1015 4.6 5.6 0.5 C1 B:GHP4 4.6 2.8 1.0 H6 B:BGC8 4.7 10.4 1.0 HE2 B:OMY6 4.7 3.3 1.0 O4 B:CIT1015 4.8 3.1 0.5 HA B:GHP5 4.8 2.7 1.0 C6 C:BGC8 4.8 4.5 1.0 O6 B:BGC8 4.9 6.9 1.0 C3 B:GHP4 4.9 3.0 1.0

Chlorine binding site 5 out of 8 in the Balhimycin in Complex with D-Ala-D-Ala


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Balhimycin in Complex with D-Ala-D-Ala within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2 b:4.0 occ:1.00 CL C:OMZ2 0.0 4.0 1.0 CE1 C:OMZ2 1.7 3.0 1.0 CZ C:OMZ2 2.7 3.1 1.0 CD1 C:OMZ2 2.7 3.0 1.0 HD1 C:OMZ2 2.8 3.6 1.0 OH C:OMZ2 3.0 3.5 1.0 H1 B:DVC9 3.1 3.5 1.0 HD2 B:OMY6 3.2 3.1 1.0 HC2 C:GHP4 3.3 3.1 1.0 C3 C:GHP4 3.4 2.9 1.0 C2 C:GHP4 3.6 2.6 1.0 HE2 B:OMY6 3.6 3.3 1.0 CD2 B:OMY6 3.6 2.6 1.0 H2A B:DVC9 3.6 4.0 1.0 O C:HOH2005 3.6 5.8 1.0 H6C1 C:BGC8 3.7 5.3 1.0 CM B:MPD1016 3.7 3.2 0.5 CE2 B:OMY6 3.8 2.7 1.0 H2 B:DVC9 3.9 4.0 1.0 C1 B:DVC9 3.9 2.9 1.0 CE2 C:OMZ2 4.0 3.5 1.0 CG C:OMZ2 4.0 3.3 1.0 C2 B:DVC9 4.0 3.3 1.0 O6 C:BGC8 4.1 5.0 1.0 O5 C:BGC8 4.2 3.3 1.0 C6 C:BGC8 4.3 4.5 1.0 C4 C:GHP4 4.5 2.9 1.0 CD2 C:OMZ2 4.5 3.7 1.0 CG B:OMY6 4.6 2.6 1.0 C1 C:GHP4 4.7 2.4 1.0 O C:ASN3 4.7 3.0 1.0 ODE B:OMY6 4.7 2.6 1.0 HE2 C:OMZ2 4.7 4.2 1.0 O5 B:DVC9 4.8 3.6 1.0 CZ B:OMY6 4.9 3.0 1.0 H6 C:BGC8 4.9 7.5 1.0 C C:ASN3 5.0 2.5 1.0 O4 C:GHP4 5.0 3.0 1.0 C5 C:BGC8 5.0 3.8 1.0

Chlorine binding site 6 out of 8 in the Balhimycin in Complex with D-Ala-D-Ala


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Balhimycin in Complex with D-Ala-D-Ala within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl6 b:4.7 occ:1.00 CL C:OMY6 0.0 4.7 1.0 CE1 C:OMY6 1.7 3.0 1.0 CD1 C:OMY6 2.7 2.9 1.0 CZ C:OMY6 2.7 2.8 1.0 HD1 C:OMY6 2.8 3.5 1.0 OCZ C:OMY6 3.0 3.0 1.0 C5 C:GHP4 3.2 2.8 1.0 HB1 C:DAL12 3.3 8.1 1.0 HB3 C:DAL12 3.5 8.1 1.0 C6 C:GHP4 3.6 2.6 1.0 O C:HOH2011 3.7 16.3 0.5 H6 C:GHP4 3.7 3.1 1.0 C4 C:GHP4 3.9 2.9 1.0 CB C:DAL12 3.9 5.4 1.0 O A:HOH2042 4.0 32.3 1.0 CE2 C:OMY6 4.0 2.7 1.0 CG C:OMY6 4.0 2.7 1.0 H22 A:CIT1017 4.0 7.3 1.0 O4 C:GHP4 4.3 3.0 1.0 H C:DAL12 4.4 4.3 1.0 HB2 C:DAL12 4.4 8.1 1.0 O C:HOH2008 4.4 28.2 1.0 O C:HOH2010 4.4 14.1 1.0 H21 A:CIT1017 4.4 7.3 1.0 C1 C:GHP4 4.4 2.4 1.0 O C:GHP4 4.4 3.0 1.0 CD2 C:OMY6 4.5 2.8 1.0 C2 A:CIT1017 4.6 6.1 1.0 C3 C:GHP4 4.6 2.9 1.0 HA C:GHP5 4.7 2.7 1.0 O1 A:CIT1017 4.7 5.6 1.0 HE2 C:OMY6 4.7 3.2 1.0 O C:HOH2006 4.8 14.2 0.5 C1 A:CIT1017 4.8 6.3 1.0 C2 C:GHP4 4.9 2.6 1.0 HA C:OMY6 4.9 3.0 1.0 C C:GHP4 5.0 2.3 1.0

Chlorine binding site 7 out of 8 in the Balhimycin in Complex with D-Ala-D-Ala


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Balhimycin in Complex with D-Ala-D-Ala within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl2 b:4.5 occ:1.00 CL D:OMZ2 0.0 4.5 1.0 CE1 D:OMZ2 1.7 3.5 1.0 CZ D:OMZ2 2.7 3.4 1.0 CD1 D:OMZ2 2.7 3.6 1.0 HD1 D:OMZ2 2.8 4.3 1.0 OH D:OMZ2 3.0 3.6 1.0 H1 A:DVC9 3.2 3.8 1.0 HD2 A:OMY6 3.2 3.3 1.0 HC2 D:GHP4 3.4 3.4 1.0 C3 D:GHP4 3.6 3.0 1.0 HE2 A:OMY6 3.6 3.3 1.0 CD2 A:OMY6 3.6 2.8 1.0 H2A A:DVC9 3.7 4.1 1.0 C2 D:GHP4 3.7 2.8 1.0 H2 A:DVC9 3.8 4.1 1.0 CE2 A:OMY6 3.8 2.7 1.0 CG D:OMZ2 4.0 3.6 1.0 CE2 D:OMZ2 4.0 3.7 1.0 C1 A:DVC9 4.0 3.2 1.0 C2 A:DVC9 4.0 3.4 1.0 HB D:BGC8 4.1 6.1 1.0 CD2 D:OMZ2 4.5 3.8 1.0 CG A:OMY6 4.5 2.7 1.0 C4 D:GHP4 4.6 3.0 1.0 ODE A:OMY6 4.7 2.6 1.0 HE2 D:OMZ2 4.7 4.5 1.0 O D:ASN3 4.8 3.3 1.0 O2 D:BGC8 4.8 4.1 1.0 C1 D:GHP4 4.8 2.5 1.0 CZ A:OMY6 4.9 2.9 1.0 O D:OMZ2 5.0 4.0 1.0

Chlorine binding site 8 out of 8 in the Balhimycin in Complex with D-Ala-D-Ala


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Balhimycin in Complex with D-Ala-D-Ala within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl6 b:5.2 occ:1.00 CL D:OMY6 0.0 5.2 1.0 CE1 D:OMY6 1.7 3.2 1.0 CD1 D:OMY6 2.7 3.0 1.0 CZ D:OMY6 2.7 2.8 1.0 HD1 D:OMY6 2.8 3.5 1.0 OCZ D:OMY6 3.0 3.2 1.0 H6C1 D:BGC8 3.2 7.9 1.0 HB1 D:DAL12 3.2 7.7 1.0 C5 D:GHP4 3.3 2.9 1.0 HB3 D:DAL12 3.6 7.7 1.0 O5 D:BGC8 3.6 4.4 1.0 C6 D:GHP4 3.7 2.8 1.0 H6 D:GHP4 3.7 3.4 1.0 CB D:DAL12 3.9 5.1 1.0 H22 A:CIT1016 3.9 5.7 0.5 C4 D:GHP4 3.9 3.0 1.0 H5 D:BGC8 4.0 6.7 1.0 CE2 D:OMY6 4.0 2.7 1.0 CG D:OMY6 4.0 2.6 1.0 H22 A:CIT1016 4.0 5.8 0.5 C6 D:BGC8 4.0 6.6 1.0 H21 A:CIT1016 4.1 5.7 0.5 C5 D:BGC8 4.2 5.5 1.0 O A:HOH2037 4.2 33.6 1.0 H21 A:CIT1016 4.2 5.8 0.5 H1 D:BGC8 4.2 4.2 1.0 HB2 D:DAL12 4.3 7.7 1.0 C1 D:BGC8 4.3 3.5 1.0 H D:DAL12 4.4 3.8 1.0 H5 A:BGC8 4.4 4.4 1.0 O4 D:GHP4 4.4 3.2 1.0 C2 A:CIT1016 4.4 4.9 0.5 C2 A:CIT1016 4.4 4.7 0.5 O D:GHP4 4.5 3.1 1.0 CD2 D:OMY6 4.5 2.6 1.0 H6C1 A:BGC8 4.5 5.2 1.0 H6C2 A:BGC8 4.5 5.2 1.0 C1 D:GHP4 4.6 2.5 1.0 C1 A:CIT1016 4.6 5.1 0.5 H6C2 D:BGC8 4.6 7.9 1.0 O1 A:CIT1016 4.6 4.7 0.5 O1 A:CIT1016 4.7 4.8 0.5 HE2 D:OMY6 4.7 3.2 1.0 HA D:GHP5 4.8 2.6 1.0 H6 D:BGC8 4.8 10.3 1.0 C3 D:GHP4 4.8 3.0 1.0 C1 A:CIT1016 4.8 4.8 0.5 O6 D:BGC8 4.9 6.9 1.0 C6 A:BGC8 4.9 4.3 1.0 HA D:OMY6 5.0 3.1 1.0

C.Lehmann, G.Bunkoczi, L.Vertesy, G.M.Sheldrick. Structures of Glycopeptide Antibiotics with Peptides That Model Bacterial Cell-Wall Precursors J.Mol.Biol. V. 318 723 2002.
ISSN: ISSN 0022-2836
PubMed: 12054818
DOI: 10.1016/S0022-2836(02)00146-8